Pangu Molecule Optimizer: C21H18N2O2S

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1

Optimized 10

COc1ccc(-c2nc(-c3cccs3)[nH]c2CCCN(OC)c2ccc(OC)cc2)cc1

C25H27N3O3S

MolWeight

449.18

TPSA

59.61

logP

5.19

QED

0.31

SAscore

2.71

Similarity

0.67

COc1ccc(-c2nc(-c3cccs3)[nH]c2[CH]c2ccc(C)cc2)cc1

C22H19N2OS

MolWeight

359.12

TPSA

37.91

logP

5.53

QED

0.49

SAscore

2.52

Similarity

0.65

COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(-c3nn[nH]n3)cc2OC)cc1

C22H18N6O2S

MolWeight

430.12

TPSA

101.6

logP

4.27

QED

0.41

SAscore

2.55

Similarity

0.64

COc1ccc(-c2nc(-c3cccs3)[nH]c2C2=CC=C[C@@H]2O)cc1

C19H16N2O2S

MolWeight

336.09

TPSA

58.14

logP

3.65

QED

0.75

SAscore

3.19

Similarity

0.62

COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(C#N)cc2-c2ccccc2)cc1

C27H19N3OS

MolWeight

433.12

TPSA

61.7

logP

6.92

QED

0.32

SAscore

2.38

Similarity

0.59

COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2S(=O)(=O)N2CCOCC2=O)cc1

C25H23N3O6S2

MolWeight

525.1

TPSA

110.82

logP

4.39

QED

0.39

SAscore

2.83

Similarity

0.58

COCC(=O)c1cnc(-c2[nH]c(-c3cccs3)nc2-c2ccc(OC)cc2)cc1[O-]

C22H18N3O4S-

MolWeight

420.1

TPSA

100.16

logP

3.6

QED

0.46

SAscore

2.92

Similarity

0.57

COc1ccc(-c2nc(-c3cccs3)[nH]c2C(=O)N(C)c2ccccc2)cc1

C22H19N3O2S

MolWeight

389.12

TPSA

58.22

logP

4.18

QED

0.52

SAscore

2.35

Similarity

0.57

COc1ccc(C2NC(c3cccs3)=N[C@H]2c2ccc(OC)cc2)cc1

C21H20N2O2S

MolWeight

364.12

TPSA

42.85

logP

4.2

QED

0.72

SAscore

3.06

Similarity

0.57

COc1ccc(-c2nc(-c3cccs3)[nH]c2C(O)c2cc3[nH]c2cc3OC)cc1

C22H19N3O3S

MolWeight

405.11

TPSA

83.16

logP

4.22

QED

0.38

SAscore

3.98

Similarity

0.55

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	362.45	???
Molecular Refractivity (MR)	105.877	???
Volume	320	???
Density	1.133	???
pKa	5.813	???
Check Acid	base	???
nHA	4	???
nHD	1	???
nRot	5	???
nRing	4	???
MaxRing	6	???
nHet	5	???
fChar	0	???
nRig	22	???
Flexibility	0.227	???
Stereo Centers	0	???
TPSA	47.14	???
logS	-6.091	???
logP	5.489	???
Medicinal Chemistry
QED	0.511	???
SAscore	2.067	???
SCscore	3.099	???
Fsp³	0.095	???
NPscore	-1.063	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.289	???
MDCK Permeability	1.3e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	92.739%	???
VD	13.783	???
BBB Penetration	-	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	--	???
Excretion
CL	0.943	???
T_1/2	0.338	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	+	???
Environmental Toxicity
Bioconcentration Factors	2.521	???
IGC₅₀	2.488	???
LC₅₀FM	5.965	???
LC₅₀DM	7.537	???
Tox21 Pathway
NR-AR	---	???
NR-AR-LBD	---	???
NR-AhR	++	???
NR-Aromatase	--	???
NR-ER	+	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	+	???
SR-ATAD5	--	???
SR-HSE	-	???
SR-MMP	-	???
SR-p53	++	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???